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- W2049649082 abstract "The interaction of decaborane (B10H14) with the I- ion and the (isoelectronic) Xe atom is investigated using a number of theoretical methods: MP2, CCSD(T), CCSD, spin−orbit CISD, and DFT using the B3LYP, B3PW91, PW91PW91, and PBE0 methods. All non-DFT and some DFT methods agree that B10H14I- is bound by charge−dipole electrostatic forces, charge− and dipole−induced-dipole forces, and dispersion forces, while B10H14Xe is bound by dipole−induced-dipole forces and dispersion forces. Counterpoise corrections are necessary to obtain reliable results. Relativistic effective core potentials were used for the I, Xe, and B atoms. Basis sets for use with these potentials are discussed as is the question of basis set balance in molecules. We find B10H14I- to be bound by 19.8 kcal/mol and B10H14Xe by 1.1 kcal/mol, indicating that the charge and polarizability of I- play the major role in the interaction energy." @default.
- W2049649082 created "2016-06-24" @default.
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- W2049649082 creator A5058863384 @default.
- W2049649082 date "2006-10-25" @default.
- W2049649082 modified "2023-09-27" @default.
- W2049649082 title "Theoretical Investigation of the Binding Energies of the Iodide Ion and Xenon Atom with Decaborane" @default.
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- W2049649082 doi "https://doi.org/10.1021/jp064437q" @default.
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